# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Complex_1_Co_296K
_database_code_depnum_ccdc_archive 'CCDC 2320669'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;University of Nevada, Reno
United States of America
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 Co N6, 2(B F4)'
_chemical_formula_sum            'C34 H40 B2 Co F8 N6'
_chemical_formula_weight         765.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.1532(10)
_cell_length_b                   10.6741(6)
_cell_length_c                   17.9568(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.5250(10)
_cell_angle_gamma                90
_cell_volume                     3456.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.84
_shelx_estimated_absorpt_T_min   0.78
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectengular
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3533
_reflns_number_total             5293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1096P)²+0.7484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F4(0.5) F5(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C15(H15)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.48033(4) 0.750000 0.03196(16) Uani 1 2 d S T P . .
F1 F 0.2190(3) 0.4272(6) 0.5740(3) 0.215(3) Uani 1 1 d . . . . .
F2 F 0.2008(4) 0.5695(7) 0.6598(3) 0.237(4) Uani 1 1 d . . . . .
F3 F 0.1235(3) 0.5508(5) 0.5551(2) 0.174(2) Uani 1 1 d . . . . .
N1 N 0.38894(11) 0.4224(2) 0.79865(13) 0.0375(5) Uani 1 1 d . . . . .
N2 N 0.46090(11) 0.35306(19) 0.68111(12) 0.0333(4) Uani 1 1 d . . . . .
N3 N 0.54115(12) 0.6192(2) 0.81444(12) 0.0353(5) Uani 1 1 d . . . . .
C18 C 0.33322(19) 0.6343(3) 0.8109(2) 0.0590(9) Uani 1 1 d . . . . .
H18A H 0.379691 0.672184 0.803160 0.089 Uiso 1 1 calc R U . . .
H18B H 0.307525 0.687128 0.842714 0.089 Uiso 1 1 calc R U . . .
H18C H 0.303571 0.623850 0.763576 0.089 Uiso 1 1 calc R U . . .
C2 C 0.2720(2) 0.4505(4) 0.8630(2) 0.0668(10) Uani 1 1 d . . . . .
H2A H 0.252912 0.496214 0.902684 0.100 Uiso 1 1 calc R U . . .
H2B H 0.278532 0.364193 0.877326 0.100 Uiso 1 1 calc R U . . .
H2C H 0.237753 0.456243 0.818326 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3971(2) 0.5253(4) 0.9223(2) 0.0623(9) Uani 1 1 d . . . . .
H3A H 0.444640 0.556237 0.912200 0.093 Uiso 1 1 calc R U . . .
H3B H 0.403386 0.446795 0.948359 0.093 Uiso 1 1 calc R U . . .
H3C H 0.374492 0.584687 0.952842 0.093 Uiso 1 1 calc R U . . .
C4 C 0.41201(15) 0.3035(3) 0.83735(17) 0.0419(6) Uani 1 1 d . . . . .
H4A H 0.397902 0.234193 0.803809 0.050 Uiso 1 1 calc R U . . .
H4B H 0.385231 0.294504 0.880820 0.050 Uiso 1 1 calc R U . . .
C5 C 0.49398(15) 0.2949(2) 0.86246(15) 0.0368(5) Uani 1 1 d . . . . .
C6 C 0.52288(18) 0.2215(3) 0.92201(17) 0.0457(7) Uani 1 1 d . . . . .
H6 H 0.491582 0.183283 0.952755 0.055 Uiso 1 1 calc R U . . .
C7 C 0.40121(19) 0.2051(3) 0.56447(18) 0.0500(7) Uani 1 1 d . . . . .
H7 H 0.380834 0.159281 0.523137 0.060 Uiso 1 1 calc R U . . .
C8 C 0.35617(16) 0.2572(3) 0.61261(17) 0.0462(7) Uani 1 1 d . . . . .
H8 H 0.305344 0.242657 0.605729 0.055 Uiso 1 1 calc R U . . .
C9 C 0.38682(14) 0.3318(2) 0.67174(16) 0.0383(6) Uani 1 1 d . . . . .
C10 C 0.34247(15) 0.3924(3) 0.72734(17) 0.0445(6) Uani 1 1 d . . . . .
H10A H 0.320221 0.468778 0.705935 0.053 Uiso 1 1 calc R U . . .
H10B H 0.302740 0.336471 0.737672 0.053 Uiso 1 1 calc R U . . .
C11 C 0.58547(16) 0.6173(3) 0.87941(16) 0.0452(6) Uani 1 1 d . . . . .
H11 H 0.599265 0.540109 0.900575 0.054 Uiso 1 1 calc R U . . .
C12 C 0.61190(19) 0.7257(3) 0.91679(18) 0.0518(7) Uani 1 1 d . . . . .
H12 H 0.643372 0.719889 0.961287 0.062 Uiso 1 1 calc R U . . .
C13 C 0.59146(19) 0.8396(3) 0.88788(19) 0.0559(8) Uani 1 1 d . . . . .
H13 H 0.607839 0.912173 0.913231 0.067 Uiso 1 1 calc R U . . .
C14 C 0.54557(18) 0.8477(3) 0.81967(18) 0.0478(7) Uani 1 1 d . . . . .
C15 C 0.5214(3) 0.9621(3) 0.7828(2) 0.0671(11) Uani 1 1 d . . . . .
H15 H 0.535814 1.038132 0.805178 0.080 Uiso 1 1 calc R U . . .
C16 C 0.52233(15) 0.7342(2) 0.78524(15) 0.0372(5) Uani 1 1 d . . . . .
B17 B 0.1858(3) 0.5236(4) 0.5933(3) 0.0672(12) Uani 1 1 d . . . . .
C1 C 0.34735(17) 0.5065(3) 0.84817(19) 0.0461(7) Uani 1 1 d . . . . .
F4 F 0.2151(6) 0.6234(9) 0.5682(7) 0.188(4) Uani 0.5 1 d . . P . .
F5 F 0.1638(11) 0.4454(17) 0.6346(12) 0.291(9) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.368(2) . ?
Co1 N1 2.368(2) 2_656 ?
Co1 N2 1.918(2) 2_656 ?
Co1 N2 1.918(2) . ?
Co1 N3 1.975(2) 2_656 ?
Co1 N3 1.975(2) . ?
F1 B17 1.261(6) . ?
F1 F5 1.572(18) . ?
F2 B17 1.291(6) . ?
F2 F5 1.530(19) . ?
F3 B17 1.286(5) . ?
N1 C4 1.484(3) . ?
N1 C10 1.486(4) . ?
N1 C1 1.523(4) . ?
N2 C5 1.347(3) 2_656 ?
N2 C9 1.355(3) . ?
N3 C11 1.340(3) . ?
N3 C16 1.362(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C1 1.528(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C1 1.543(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C1 1.535(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.508(4) . ?
C5 C6 1.381(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(4) 2_656 ?
C7 H7 0.9300 . ?
C7 C8 1.373(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(4) . ?
C9 C10 1.498(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(4) . ?
C14 C15 1.433(4) . ?
C14 C16 1.403(4) . ?
C15 C15 1.336(8) 2_656 ?
C15 H15 0.9300 . ?
C16 C16 1.423(5) 2_656 ?
B17 F4 1.295(9) . ?
B17 F5 1.214(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 149.75(11) . 2_656 ?
N2 Co1 N1 77.59(8) . . ?
N2 Co1 N1 81.11(8) . 2_656 ?
N2 Co1 N1 77.59(8) 2_656 2_656 ?
N2 Co1 N1 81.11(8) 2_656 . ?
N2 Co1 N2 89.83(13) . 2_656 ?
N2 Co1 N3 93.80(9) . 2_656 ?
N2 Co1 N3 93.80(9) 2_656 . ?
N2 Co1 N3 175.76(9) . . ?
N2 Co1 N3 175.76(9) 2_656 2_656 ?
N3 Co1 N1 97.52(8) . 2_656 ?
N3 Co1 N1 105.12(8) . . ?
N3 Co1 N1 97.52(8) 2_656 . ?
N3 Co1 N1 105.13(8) 2_656 2_656 ?
N3 Co1 N3 82.66(13) 2_656 . ?
B17 F1 F5 49.2(6) . . ?
B17 F2 F5 50.1(6) . . ?
C4 N1 Co1 100.91(15) . . ?
C4 N1 C10 108.7(2) . . ?
C4 N1 C1 111.3(2) . . ?
C10 N1 Co1 99.34(15) . . ?
C10 N1 C1 111.1(2) . . ?
C1 N1 Co1 124.13(17) . . ?
C5 N2 Co1 119.74(17) 2_656 . ?
C5 N2 C9 120.7(2) 2_656 . ?
C9 N2 Co1 119.19(17) . . ?
C11 N3 Co1 130.43(19) . . ?
C11 N3 C16 116.6(2) . . ?
C16 N3 Co1 112.89(17) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
N1 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
N1 C4 C5 114.1(2) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
N2 C5 C4 116.3(2) 2_656 . ?
N2 C5 C6 120.6(2) 2_656 . ?
C6 C5 C4 122.8(2) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . 2_656 ?
C7 C6 H6 120.3 2_656 . ?
C6 C7 H7 120.3 2_656 . ?
C8 C7 C6 119.4(3) . 2_656 ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
N2 C9 C8 119.7(3) . . ?
N2 C9 C10 116.5(2) . . ?
C8 C9 C10 123.8(2) . . ?
N1 C10 C9 111.8(2) . . ?
N1 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 H11 118.5 . . ?
N3 C11 C12 123.1(3) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 125.1(3) . . ?
C16 C14 C13 116.7(3) . . ?
C16 C14 C15 118.1(3) . . ?
C14 C15 H15 119.2 . . ?
C15 C15 C14 121.61(19) 2_656 . ?
C15 C15 H15 119.2 2_656 . ?
N3 C16 C14 123.9(3) . . ?
N3 C16 C16 115.77(14) . 2_656 ?
C14 C16 C16 120.27(17) . 2_656 ?
F1 B17 F2 120.4(4) . . ?
F1 B17 F3 117.2(4) . . ?
F1 B17 F4 110.4(9) . . ?
F2 B17 F4 87.6(7) . . ?
F3 B17 F2 119.2(5) . . ?
F3 B17 F4 90.0(7) . . ?
F5 B17 F1 78.9(11) . . ?
F5 B17 F2 75.2(11) . . ?
F5 B17 F3 98.7(11) . . ?
F5 B17 F4 162.8(13) . . ?
N1 C1 C18 109.9(2) . . ?
N1 C1 C2 112.4(3) . . ?
N1 C1 C3 107.6(2) . . ?
C18 C1 C2 108.3(3) . . ?
C18 C1 C3 108.4(3) . . ?
C3 C1 C2 110.3(3) . . ?
F2 F5 F1 91.1(8) . . ?
B17 F5 F1 51.9(7) . . ?
B17 F5 F2 54.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C4 C5 26.3(3) . . . . ?
Co1 N1 C10 C9 36.3(2) . . . . ?
Co1 N1 C1 C18 52.1(3) . . . . ?
Co1 N1 C1 C2 172.8(2) . . . . ?
Co1 N1 C1 C3 -65.7(3) . . . . ?
Co1 N2 C9 C8 168.1(2) . . . . ?
Co1 N2 C9 C10 -11.7(3) . . . . ?
Co1 N3 C11 C12 177.6(2) . . . . ?
Co1 N3 C16 C14 -179.0(2) . . . . ?
Co1 N3 C16 C16 -0.4(4) . . . 2_656 ?
F1 B17 F5 F2 125.8(6) . . . . ?
F2 B17 F5 F1 -125.8(6) . . . . ?
F3 B17 F5 F1 116.1(5) . . . . ?
F3 B17 F5 F2 -118.0(5) . . . . ?
N1 C4 C5 N2 -32.7(3) . . . 2_656 ?
N1 C4 C5 C6 153.9(3) . . . . ?
N2 C5 C6 C7 -1.7(4) 2_656 . . 2_656 ?
N2 C9 C10 N1 -22.6(3) . . . . ?
N3 C11 C12 C13 1.3(5) . . . . ?
C4 N1 C10 C9 -68.6(3) . . . . ?
C4 N1 C1 C18 172.7(3) . . . . ?
C4 N1 C1 C2 -66.6(3) . . . . ?
C4 N1 C1 C3 54.9(3) . . . . ?
C4 C5 C6 C7 171.4(3) . . . 2_656 ?
C5 N2 C9 C8 -5.3(4) 2_656 . . . ?
C5 N2 C9 C10 174.8(2) 2_656 . . . ?
C6 C7 C8 C9 3.8(5) 2_656 . . . ?
C7 C8 C9 N2 0.3(4) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
C8 C9 C10 N1 157.5(3) . . . . ?
C10 N1 C4 C5 130.2(2) . . . . ?
C10 N1 C1 C18 -66.0(3) . . . . ?
C10 N1 C1 C2 54.7(3) . . . . ?
C10 N1 C1 C3 176.2(3) . . . . ?
C11 N3 C16 C14 -1.0(4) . . . . ?
C11 N3 C16 C16 177.6(3) . . . 2_656 ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C12 C13 C14 C15 -178.8(4) . . . . ?
C12 C13 C14 C16 0.8(5) . . . . ?
C13 C14 C15 C15 178.9(5) . . . 2_656 ?
C13 C14 C16 N3 0.6(4) . . . . ?
C13 C14 C16 C16 -178.0(3) . . . 2_656 ?
C15 C14 C16 N3 -179.8(3) . . . . ?
C15 C14 C16 C16 1.7(5) . . . 2_656 ?
C16 N3 C11 C12 0.1(4) . . . . ?
C16 C14 C15 C15 -0.8(7) . . . 2_656 ?
B17 F1 F5 F2 -41.4(5) . . . . ?
B17 F2 F5 F1 39.6(5) . . . . ?
C1 N1 C4 C5 -107.2(3) . . . . ?
C1 N1 C10 C9 168.6(2) . . . . ?
F4 B17 F5 F1 -124(4) . . . . ?
F4 B17 F5 F2 2(4) . . . . ?
F5 F1 B17 F2 65.4(12) . . . . ?
F5 F1 B17 F3 -94.2(12) . . . . ?
F5 F1 B17 F4 164.9(13) . . . . ?
F5 F2 B17 F1 -67.3(12) . . . . ?
F5 F2 B17 F3 91.9(12) . . . . ?
F5 F2 B17 F4 -179.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_1_Cu
_database_code_depnum_ccdc_archive 'CCDC 2320671'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;University of Nevada, Reno
United States of America
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 Cu N6, 2(B F4)'
_chemical_formula_sum            'C34 H40 B2 Cu F8 N6'
_chemical_formula_weight         769.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.209(3)
_cell_length_b                   10.6641(15)
_cell_length_c                   17.517(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.698(2)
_cell_angle_gamma                90
_cell_volume                     3378.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.84
_shelx_estimated_absorpt_T_min   0.78
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectengular
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3186
_reflns_number_total             3884
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+15.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.51223(4) 0.250000 0.01681(16) Uani 1 2 d S T P . .
F1 F 0.88646(16) 0.4635(3) 0.43679(16) 0.0642(9) Uani 1 1 d . . . . .
N1 N 0.38757(13) 0.5814(2) 0.30072(14) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.45963(14) 0.6467(2) 0.17790(14) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.54448(14) 0.3677(2) 0.31613(14) 0.0183(5) Uani 1 1 d . . . . .
F4 F 0.78419(16) 0.5831(3) 0.41821(18) 0.0665(9) Uani 1 1 d . . . . .
C1 C 0.34146(16) 0.6103(3) 0.22787(18) 0.0207(6) Uani 1 1 d . . . . .
H1A H 0.301556 0.668789 0.238131 0.025 Uiso 1 1 calc R U . . .
H1B H 0.318109 0.532144 0.206323 0.025 Uiso 1 1 calc R U . . .
C2 C 0.38659(16) 0.6687(3) 0.16940(17) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.49531(16) 0.7048(3) 0.36628(17) 0.0186(6) Uani 1 1 d . . . . .
C4 C 0.41318(16) 0.6994(3) 0.33976(18) 0.0200(6) Uani 1 1 d . . . . .
H4A H 0.385971 0.711353 0.384960 0.024 Uiso 1 1 calc R U . . .
H4B H 0.400243 0.770247 0.304163 0.024 Uiso 1 1 calc R U . . .
C5 C 0.34806(17) 0.4978(3) 0.35270(18) 0.0224(6) Uani 1 1 d . . . . .
C6 C 0.3987(2) 0.4798(3) 0.4281(2) 0.0286(7) Uani 1 1 d . . . . .
H6A H 0.445751 0.443179 0.417182 0.043 Uiso 1 1 calc R U . . .
H6B H 0.374872 0.423488 0.461954 0.043 Uiso 1 1 calc R U . . .
H6C H 0.407958 0.561139 0.453428 0.043 Uiso 1 1 calc R U . . .
C7 C 0.33457(19) 0.3685(3) 0.3161(2) 0.0265(7) Uani 1 1 d . . . . .
H7A H 0.381521 0.333823 0.303468 0.040 Uiso 1 1 calc R U . . .
H7B H 0.300038 0.376215 0.269024 0.040 Uiso 1 1 calc R U . . .
H7C H 0.313508 0.312588 0.352219 0.040 Uiso 1 1 calc R U . . .
C8 C 0.27324(18) 0.5533(3) 0.3690(2) 0.0281(7) Uani 1 1 d . . . . .
H8A H 0.280292 0.640417 0.386047 0.042 Uiso 1 1 calc R U . . .
H8B H 0.253524 0.504127 0.409230 0.042 Uiso 1 1 calc R U . . .
H8C H 0.238369 0.550598 0.321947 0.042 Uiso 1 1 calc R U . . .
C9 C 0.52402(18) 0.7786(3) 0.42773(18) 0.0221(6) Uani 1 1 d . . . . .
H9 H 0.492226 0.817320 0.460038 0.026 Uiso 1 1 calc R U . . .
C10 C 0.39997(18) 0.7949(3) 0.05874(18) 0.0228(6) Uani 1 1 d . . . . .
H10 H 0.378963 0.841067 0.015190 0.027 Uiso 1 1 calc R U . . .
C11 C 0.35468(17) 0.7433(3) 0.10925(18) 0.0224(6) Uani 1 1 d . . . . .
H11 H 0.302943 0.758750 0.102812 0.027 Uiso 1 1 calc R U . . .
C12 C 0.59118(17) 0.3703(3) 0.38071(17) 0.0215(6) Uani 1 1 d . . . . .
H12 H 0.606558 0.449370 0.401847 0.026 Uiso 1 1 calc R U . . .
C13 C 0.61851(18) 0.2614(3) 0.41869(19) 0.0248(7) Uani 1 1 d . . . . .
H13 H 0.652009 0.266702 0.464404 0.030 Uiso 1 1 calc R U . . .
C14 C 0.59602(18) 0.1467(3) 0.38868(18) 0.0241(6) Uani 1 1 d . . . . .
H14 H 0.612992 0.071912 0.414449 0.029 Uiso 1 1 calc R U . . .
C15 C 0.54784(17) 0.1399(3) 0.31977(18) 0.0222(6) Uani 1 1 d . . . . .
C16 C 0.52388(16) 0.2538(3) 0.28530(16) 0.0181(6) Uani 1 1 d . . . . .
C17 C 0.5233(2) 0.0251(3) 0.2834(2) 0.0289(7) Uani 1 1 d . . . . .
H17 H 0.539597 -0.052408 0.306098 0.035 Uiso 1 1 calc R U . . .
F18 F 0.8153(2) 0.4597(4) 0.32276(18) 0.1039(16) Uani 1 1 d . . . . .
F19 F 0.7802(2) 0.3738(4) 0.4247(4) 0.1238(19) Uani 1 1 d . . . . .
B1 B 0.8163(2) 0.4740(4) 0.3997(2) 0.0316(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.439(2) 2_655 ?
Cu1 N1 2.439(2) . ?
Cu1 N2 1.994(3) . ?
Cu1 N2 1.994(3) 2_655 ?
Cu1 N3 2.038(2) . ?
Cu1 N3 2.038(2) 2_655 ?
F1 B1 1.369(5) . ?
N1 C1 1.476(4) . ?
N1 C4 1.481(4) . ?
N1 C5 1.515(4) . ?
N2 C2 1.342(4) . ?
N2 C3 1.343(4) 2_655 ?
N3 C12 1.334(4) . ?
N3 C16 1.365(4) . ?
F4 B1 1.358(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(4) . ?
C2 C11 1.392(4) . ?
C3 C4 1.515(4) . ?
C3 C9 1.385(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(5) . ?
C5 C7 1.528(4) . ?
C5 C8 1.542(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) 2_655 ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.401(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(4) . ?
C15 C16 1.403(4) . ?
C15 C17 1.427(4) . ?
C16 C16 1.427(6) 2_655 ?
C17 C17 1.362(7) 2_655 ?
C17 H17 0.9500 . ?
F18 B1 1.355(5) . ?
F19 B1 1.353(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 144.78(12) 2_655 . ?
N2 Cu1 N1 75.53(9) 2_655 2_655 ?
N2 Cu1 N1 79.32(9) . 2_655 ?
N2 Cu1 N1 79.32(9) 2_655 . ?
N2 Cu1 N1 75.53(9) . . ?
N2 Cu1 N2 88.01(14) 2_655 . ?
N2 Cu1 N3 95.23(10) 2_655 . ?
N2 Cu1 N3 175.26(10) 2_655 2_655 ?
N2 Cu1 N3 175.26(10) . . ?
N2 Cu1 N3 95.23(10) . 2_655 ?
N3 Cu1 N1 108.45(9) . . ?
N3 Cu1 N1 98.10(9) 2_655 . ?
N3 Cu1 N1 108.45(9) 2_655 2_655 ?
N3 Cu1 N1 98.10(9) . 2_655 ?
N3 Cu1 N3 81.75(14) . 2_655 ?
C1 N1 Cu1 99.50(17) . . ?
C1 N1 C4 109.8(2) . . ?
C1 N1 C5 112.4(2) . . ?
C4 N1 Cu1 101.11(16) . . ?
C4 N1 C5 111.6(2) . . ?
C5 N1 Cu1 121.22(18) . . ?
C2 N2 Cu1 118.9(2) . . ?
C2 N2 C3 121.3(3) . 2_655 ?
C3 N2 Cu1 119.5(2) 2_655 . ?
C12 N3 Cu1 129.7(2) . . ?
C12 N3 C16 118.2(3) . . ?
C16 N3 Cu1 112.07(19) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.7(2) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 117.4(3) . . ?
N2 C2 C11 120.3(3) . . ?
C11 C2 C1 122.3(3) . . ?
N2 C3 C4 117.0(3) 2_655 . ?
N2 C3 C9 120.6(3) 2_655 . ?
C9 C3 C4 122.0(3) . . ?
N1 C4 C3 114.9(2) . . ?
N1 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
N1 C5 C6 108.1(2) . . ?
N1 C5 C7 110.1(2) . . ?
N1 C5 C8 112.1(3) . . ?
C6 C5 C8 110.2(3) . . ?
C7 C5 C6 107.5(3) . . ?
C7 C5 C8 108.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9 120.6 . . ?
C3 C9 C10 118.8(3) . 2_655 ?
C10 C9 H9 120.6 2_655 . ?
C9 C10 H10 120.2 2_655 . ?
C9 C10 C11 119.7(3) 2_655 . ?
C11 C10 H10 120.2 . . ?
C2 C11 H11 120.6 . . ?
C10 C11 C2 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
N3 C12 H12 118.6 . . ?
N3 C12 C13 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C17 123.9(3) . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 C17 119.0(3) . . ?
N3 C16 C15 122.9(3) . . ?
N3 C16 C16 117.05(16) . 2_655 ?
C15 C16 C16 120.04(18) . 2_655 ?
C15 C17 H17 119.5 . . ?
C17 C17 C15 120.98(19) 2_655 . ?
C17 C17 H17 119.5 2_655 . ?
F4 B1 F1 111.1(3) . . ?
F18 B1 F1 111.5(4) . . ?
F18 B1 F4 112.2(4) . . ?
F19 B1 F1 104.1(4) . . ?
F19 B1 F4 111.2(4) . . ?
F19 B1 F18 106.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -37.6(2) . . . . ?
Cu1 N1 C4 C3 -26.3(3) . . . . ?
Cu1 N1 C5 C6 65.9(3) . . . . ?
Cu1 N1 C5 C7 -51.2(3) . . . . ?
Cu1 N1 C5 C8 -172.4(2) . . . . ?
Cu1 N2 C2 C1 13.3(3) . . . . ?
Cu1 N2 C2 C11 -167.2(2) . . . . ?
Cu1 N3 C12 C13 -178.2(2) . . . . ?
Cu1 N3 C16 C15 179.4(2) . . . . ?
Cu1 N3 C16 C16 -0.3(4) . . . 2_655 ?
N1 C1 C2 N2 22.9(4) . . . . ?
N1 C1 C2 C11 -156.6(3) . . . . ?
N2 C2 C11 C10 -0.4(4) . . . . ?
N2 C3 C4 N1 34.3(4) 2_655 . . . ?
N2 C3 C9 C10 2.2(4) 2_655 . . 2_655 ?
N3 C12 C13 C14 -0.5(5) . . . . ?
C1 N1 C4 C3 -130.7(3) . . . . ?
C1 N1 C5 C6 -176.8(2) . . . . ?
C1 N1 C5 C7 66.0(3) . . . . ?
C1 N1 C5 C8 -55.2(3) . . . . ?
C1 C2 C11 C10 179.1(3) . . . . ?
C3 N2 C2 C1 -173.1(3) 2_655 . . . ?
C3 N2 C2 C11 6.4(4) 2_655 . . . ?
C4 N1 C1 C2 67.9(3) . . . . ?
C4 N1 C5 C6 -53.0(3) . . . . ?
C4 N1 C5 C7 -170.1(3) . . . . ?
C4 N1 C5 C8 68.7(3) . . . . ?
C4 C3 C9 C10 -169.8(3) . . . 2_655 ?
C5 N1 C1 C2 -167.2(2) . . . . ?
C5 N1 C4 C3 104.0(3) . . . . ?
C9 C3 C4 N1 -153.4(3) . . . . ?
C9 C10 C11 C2 -4.5(4) 2_655 . . . ?
C12 N3 C16 C15 2.0(4) . . . . ?
C12 N3 C16 C16 -177.7(3) . . . 2_655 ?
C12 C13 C14 C15 1.7(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C13 C14 C15 C17 178.2(3) . . . . ?
C14 C15 C16 N3 -0.8(4) . . . . ?
C14 C15 C16 C16 178.9(3) . . . 2_655 ?
C14 C15 C17 C17 -179.8(4) . . . 2_655 ?
C16 N3 C12 C13 -1.3(4) . . . . ?
C16 C15 C17 C17 -0.6(6) . . . 2_655 ?
C17 C15 C16 N3 179.9(3) . . . . ?
C17 C15 C16 C16 -0.4(5) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_1_Co_100K
_database_code_depnum_ccdc_archive 'CCDC 2320670'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;University of Nevada, Reno
United States of America
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 Co N6, 2(B F4)'
_chemical_formula_sum            'C34 H40 B2 Co F8 N6'
_chemical_formula_weight         765.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.1452(13)
_cell_length_b                   10.5740(8)
_cell_length_c                   17.5799(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.7290(10)
_cell_angle_gamma                90
_cell_volume                     3349.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.85
_shelx_estimated_absorpt_T_min   0.79
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectengular
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         2.233
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4047
_reflns_number_total             5142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+5.0534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F4(0.5) F5(0.5) F18(0.75) F19(0.75) F1(0.25) F2(0.25) F3(0.5)
 F6(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.52085(3) 0.250000 0.01276(9) Uani 1 2 d S T P . .
N1 N 0.39042(7) 0.57897(14) 0.30119(8) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.54061(8) 0.64940(13) 0.31992(8) 0.0141(3) Uani 1 1 d . . . . .
N3 N 0.45678(8) 0.38093(13) 0.18524(8) 0.0148(3) Uani 1 1 d . . . . .
F4 F 0.8804(4) 0.4515(9) 0.4397(5) 0.080(3) Uani 0.5 1 d . . P . .
F5 F 0.7796(2) 0.5803(4) 0.4206(3) 0.0236(7) Uani 0.5 1 d . . P . .
C1 C 0.35103(9) 0.49308(17) 0.35326(10) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.27576(10) 0.54846(18) 0.36973(12) 0.0247(4) Uani 1 1 d . . . . .
H2A H 0.256868 0.500118 0.409417 0.037 Uiso 1 1 calc R U . . .
H2B H 0.241209 0.544880 0.324040 0.037 Uiso 1 1 calc R U . . .
H2C H 0.282405 0.634803 0.385972 0.037 Uiso 1 1 calc R U . . .
C3 C 0.40204(11) 0.47550(19) 0.42837(11) 0.0239(4) Uani 1 1 d . . . . .
H3A H 0.448584 0.440734 0.417628 0.036 Uiso 1 1 calc R U . . .
H3B H 0.379087 0.418894 0.461230 0.036 Uiso 1 1 calc R U . . .
H3C H 0.410389 0.555849 0.453321 0.036 Uiso 1 1 calc R U . . .
C4 C 0.33749(10) 0.36297(17) 0.31648(11) 0.0226(4) Uani 1 1 d . . . . .
H4A H 0.383957 0.327012 0.306442 0.034 Uiso 1 1 calc R U . . .
H4B H 0.305473 0.371405 0.269257 0.034 Uiso 1 1 calc R U . . .
H4C H 0.314523 0.308739 0.350634 0.034 Uiso 1 1 calc R U . . .
C5 C 0.65803(9) 0.60920(17) 0.27048(10) 0.0172(3) Uani 1 1 d . . . . .
H5A H 0.697535 0.665275 0.258925 0.021 Uiso 1 1 calc R U . . .
H5B H 0.680500 0.532047 0.292179 0.021 Uiso 1 1 calc R U . . .
C6 C 0.61437(9) 0.67155(15) 0.32817(10) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.49618(9) 0.70817(15) 0.36544(10) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.52602(10) 0.78242(16) 0.42635(10) 0.0188(3) Uani 1 1 d . . . . .
H8 H 0.495371 0.819995 0.458715 0.023 Uiso 1 1 calc R U . . .
C9 C 0.60252(10) 0.79993(16) 0.43838(10) 0.0195(3) Uani 1 1 d . . . . .
H9 H 0.623816 0.846632 0.480116 0.023 Uiso 1 1 calc R U . . .
C10 C 0.64657(10) 0.74711(16) 0.38758(11) 0.0188(3) Uani 1 1 d . . . . .
H10 H 0.697416 0.762140 0.393200 0.023 Uiso 1 1 calc R U . . .
C11 C 0.41394(9) 0.69957(16) 0.34073(10) 0.0169(3) Uani 1 1 d . . . . .
H11A H 0.387811 0.708560 0.385500 0.020 Uiso 1 1 calc R U . . .
H11B H 0.399341 0.769564 0.306584 0.020 Uiso 1 1 calc R U . . .
C12 C 0.47629(9) 0.26460(15) 0.21480(10) 0.0148(3) Uani 1 1 d . . . . .
C13 C 0.45197(10) 0.15021(16) 0.18004(11) 0.0188(3) Uani 1 1 d . . . . .
C14 C 0.47683(11) 0.03426(17) 0.21665(12) 0.0260(4) Uani 1 1 d . . . . .
H14 H 0.461021 -0.042341 0.194422 0.031 Uiso 1 1 calc R U . . .
C15 C 0.40348(10) 0.15703(17) 0.11139(11) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.386239 0.083762 0.085978 0.026 Uiso 1 1 calc R U . . .
C16 C 0.38217(10) 0.27401(18) 0.08274(11) 0.0208(4) Uani 1 1 d . . . . .
H16 H 0.349226 0.280462 0.038221 0.025 Uiso 1 1 calc R U . . .
C17 C 0.41003(10) 0.38334(17) 0.12052(10) 0.0181(3) Uani 1 1 d . . . . .
H17 H 0.395352 0.461456 0.099654 0.022 Uiso 1 1 calc R U . . .
F18 F 0.80883(15) 0.4475(3) 0.32432(11) 0.0534(7) Uani 0.75 1 d . . P . .
F19 F 0.79041(14) 0.3653(2) 0.43849(16) 0.0584(6) Uani 0.75 1 d . . P . .
B1 B 0.81587(13) 0.4703(2) 0.40107(14) 0.0274(5) Uani 1 1 d . . . . .
F1 F 0.7710(4) 0.3823(6) 0.3668(7) 0.082(3) Uani 0.25 1 d . . P . .
F2 F 0.8316(6) 0.5451(17) 0.3419(11) 0.172(9) Uani 0.25 1 d . . P . .
F3 F 0.8920(3) 0.4835(8) 0.4272(5) 0.0421(16) Uani 0.5 1 d . . P . .
F6 F 0.7763(6) 0.5627(8) 0.4224(6) 0.135(4) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.3581(14) 2_655 ?
Co1 N1 2.3580(14) . ?
Co1 N2 1.9208(14) 2_655 ?
Co1 N2 1.9208(14) . ?
Co1 N3 1.9726(14) . ?
Co1 N3 1.9726(14) 2_655 ?
N1 C1 1.525(2) . ?
N1 C5 1.484(2) 2_655 ?
N1 C11 1.491(2) . ?
N2 C6 1.350(2) . ?
N2 C7 1.352(2) . ?
N3 C12 1.366(2) . ?
N3 C17 1.337(2) . ?
F4 B1 1.299(8) . ?
F5 B1 1.398(5) . ?
C1 C2 1.544(2) . ?
C1 C3 1.533(3) . ?
C1 C4 1.528(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.510(2) . ?
C6 C10 1.388(2) . ?
C7 C8 1.386(2) . ?
C7 C11 1.507(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C12 1.422(3) 2_655 ?
C12 C13 1.403(2) . ?
C13 C14 1.433(3) . ?
C13 C15 1.410(3) . ?
C14 C14 1.360(4) 2_655 ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(2) . ?
C17 H17 0.9300 . ?
F18 B1 1.362(3) . ?
F18 F1 1.274(11) . ?
F18 F2 1.140(18) . ?
F19 B1 1.397(3) . ?
F19 F1 1.281(11) . ?
B1 F1 1.334(6) . ?
B1 F2 1.363(10) . ?
B1 F3 1.411(6) . ?
B1 F6 1.293(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 149.79(7) . 2_655 ?
N2 Co1 N1 81.30(5) 2_655 2_655 ?
N2 Co1 N1 77.43(5) . 2_655 ?
N2 Co1 N1 81.30(5) . . ?
N2 Co1 N1 77.43(5) 2_655 . ?
N2 Co1 N2 89.91(8) . 2_655 ?
N2 Co1 N3 175.51(6) 2_655 2_655 ?
N2 Co1 N3 93.70(6) 2_655 . ?
N2 Co1 N3 93.71(6) . 2_655 ?
N2 Co1 N3 175.51(6) . . ?
N3 Co1 N1 105.74(5) . 2_655 ?
N3 Co1 N1 105.74(5) 2_655 . ?
N3 Co1 N1 96.88(5) . . ?
N3 Co1 N1 96.88(5) 2_655 2_655 ?
N3 Co1 N3 82.81(8) . 2_655 ?
C1 N1 Co1 123.32(10) . . ?
C5 N1 Co1 100.03(10) 2_655 . ?
C5 N1 C1 111.41(13) 2_655 . ?
C5 N1 C11 108.68(13) 2_655 . ?
C11 N1 Co1 101.11(9) . . ?
C11 N1 C1 110.99(13) . . ?
C6 N2 Co1 119.52(11) . . ?
C6 N2 C7 120.62(15) . . ?
C7 N2 Co1 119.57(11) . . ?
C12 N3 Co1 112.84(11) . . ?
C17 N3 Co1 130.27(12) . . ?
C17 N3 C12 116.82(15) . . ?
N1 C1 C2 111.95(14) . . ?
N1 C1 C3 108.13(14) . . ?
N1 C1 C4 110.22(14) . . ?
C3 C1 C2 110.03(15) . . ?
C4 C1 C2 108.60(15) . . ?
C4 C1 C3 107.84(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.4 2_655 . ?
N1 C5 H5B 109.4 2_655 . ?
N1 C5 C6 111.05(13) 2_655 . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N2 C6 C5 116.35(15) . . ?
N2 C6 C10 120.35(16) . . ?
C10 C6 C5 123.30(15) . . ?
N2 C7 C8 120.78(15) . . ?
N2 C7 C11 116.14(15) . . ?
C8 C7 C11 122.74(15) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.02(16) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.29(16) . . ?
C10 C9 H9 120.4 . . ?
C6 C10 H10 120.2 . . ?
C9 C10 C6 119.59(16) . . ?
C9 C10 H10 120.2 . . ?
N1 C11 C7 113.93(13) . . ?
N1 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C7 C11 H11A 108.8 . . ?
C7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N3 C12 C12 115.76(9) . 2_655 ?
N3 C12 C13 123.82(16) . . ?
C13 C12 C12 120.42(10) . 2_655 ?
C12 C13 C14 118.41(16) . . ?
C12 C13 C15 117.50(16) . . ?
C15 C13 C14 124.09(16) . . ?
C13 C14 H14 119.4 . . ?
C14 C14 C13 121.16(11) 2_655 . ?
C14 C14 H14 119.4 2_655 . ?
C13 C15 H15 120.6 . . ?
C16 C15 C13 118.72(16) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.99(17) . . ?
C17 C16 H16 120.0 . . ?
N3 C17 C16 123.12(16) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
F1 F18 B1 60.7(4) . . ?
F2 F18 B1 65.3(8) . . ?
F2 F18 F1 122.2(10) . . ?
F1 F19 B1 59.5(4) . . ?
F4 B1 F5 114.9(5) . . ?
F4 B1 F18 117.7(4) . . ?
F4 B1 F19 87.7(4) . . ?
F4 B1 F1 126.5(5) . . ?
F4 B1 F2 103.4(6) . . ?
F4 B1 F3 19.3(6) . . ?
F5 B1 F3 108.0(4) . . ?
F18 B1 F5 113.5(3) . . ?
F18 B1 F19 109.1(2) . . ?
F18 B1 F2 49.5(9) . . ?
F18 B1 F3 108.3(4) . . ?
F19 B1 F5 110.8(3) . . ?
F19 B1 F3 106.9(4) . . ?
F1 B1 F5 114.3(4) . . ?
F1 B1 F18 56.4(5) . . ?
F1 B1 F19 55.9(5) . . ?
F1 B1 F2 103.3(9) . . ?
F1 B1 F3 137.6(5) . . ?
F2 B1 F5 81.5(10) . . ?
F2 B1 F19 158.6(9) . . ?
F2 B1 F3 84.7(6) . . ?
F6 B1 F4 117.4(6) . . ?
F6 B1 F5 7.2(7) . . ?
F6 B1 F18 115.5(5) . . ?
F6 B1 F19 103.8(6) . . ?
F6 B1 F1 109.2(6) . . ?
F6 B1 F2 87.5(9) . . ?
F6 B1 F3 112.7(6) . . ?
F18 F1 F19 123.2(5) . . ?
F18 F1 B1 62.9(4) . . ?
F19 F1 B1 64.5(4) . . ?
F18 F2 B1 65.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -172.77(12) . . . . ?
Co1 N1 C1 C3 65.86(17) . . . . ?
Co1 N1 C1 C4 -51.79(18) . . . . ?
Co1 N1 C11 C7 -26.44(15) . . . . ?
Co1 N2 C6 C5 11.0(2) . . . . ?
Co1 N2 C6 C10 -168.48(13) . . . . ?
Co1 N2 C7 C8 167.24(13) . . . . ?
Co1 N2 C7 C11 -19.25(19) . . . . ?
Co1 N3 C12 C12 -0.4(2) . . . 2_655 ?
Co1 N3 C12 C13 179.17(13) . . . . ?
Co1 N3 C17 C16 -177.50(13) . . . . ?
N1 C5 C6 N2 23.1(2) 2_655 . . . ?
N1 C5 C6 C10 -157.48(16) 2_655 . . . ?
N2 C6 C10 C9 -0.1(3) . . . . ?
N2 C7 C8 C9 2.5(3) . . . . ?
N2 C7 C11 N1 32.8(2) . . . . ?
N3 C12 C13 C14 179.62(17) . . . . ?
N3 C12 C13 C15 -1.2(3) . . . . ?
F4 B1 F1 F18 -101.7(7) . . . . ?
F4 B1 F1 F19 55.8(9) . . . . ?
F4 B1 F2 F18 115.2(6) . . . . ?
F5 B1 F1 F18 103.0(4) . . . . ?
F5 B1 F1 F19 -99.4(4) . . . . ?
F5 B1 F2 F18 -131.2(6) . . . . ?
C1 N1 C11 C7 106.01(16) . . . . ?
C5 N1 C1 C2 -53.98(19) 2_655 . . . ?
C5 N1 C1 C3 -175.35(14) 2_655 . . . ?
C5 N1 C1 C4 67.00(18) 2_655 . . . ?
C5 N1 C11 C7 -131.14(15) 2_655 . . . ?
C5 C6 C10 C9 -179.49(16) . . . . ?
C6 N2 C7 C8 -6.5(2) . . . . ?
C6 N2 C7 C11 167.02(15) . . . . ?
C7 N2 C6 C5 -175.31(15) . . . . ?
C7 N2 C6 C10 5.3(2) . . . . ?
C7 C8 C9 C10 2.6(3) . . . . ?
C8 C7 C11 N1 -153.86(16) . . . . ?
C8 C9 C10 C6 -3.8(3) . . . . ?
C11 N1 C1 C2 67.27(18) . . . . ?
C11 N1 C1 C3 -54.09(17) . . . . ?
C11 N1 C1 C4 -171.74(14) . . . . ?
C11 C7 C8 C9 -170.55(16) . . . . ?
C12 N3 C17 C16 -0.9(2) . . . . ?
C12 C12 C13 C14 -0.8(3) 2_655 . . . ?
C12 C12 C13 C15 178.34(19) 2_655 . . . ?
C12 C13 C14 C14 -0.3(4) . . . 2_655 ?
C12 C13 C15 C16 -0.6(3) . . . . ?
C13 C15 C16 C17 1.6(3) . . . . ?
C14 C13 C15 C16 178.47(18) . . . . ?
C15 C13 C14 C14 -179.4(2) . . . 2_655 ?
C15 C16 C17 N3 -0.9(3) . . . . ?
C17 N3 C12 C12 -177.62(18) . . . 2_655 ?
C17 N3 C12 C13 2.0(2) . . . . ?
F18 B1 F1 F19 157.6(5) . . . . ?
F19 B1 F1 F18 -157.6(5) . . . . ?
F19 B1 F2 F18 -4(2) . . . . ?
B1 F18 F1 F19 -24.3(5) . . . . ?
B1 F19 F1 F18 24.0(5) . . . . ?
F1 F18 B1 F4 117.3(6) . . . . ?
F1 F18 B1 F5 -104.5(4) . . . . ?
F1 F18 B1 F19 19.6(4) . . . . ?
F1 F18 B1 F2 -158.7(9) . . . . ?
F1 F18 B1 F3 135.6(5) . . . . ?
F1 F18 B1 F6 -96.9(7) . . . . ?
F1 F18 F2 B1 21.9(8) . . . . ?
F1 F19 B1 F4 -138.3(6) . . . . ?
F1 F19 B1 F5 106.0(5) . . . . ?
F1 F19 B1 F18 -19.7(5) . . . . ?
F1 F19 B1 F2 -16(2) . . . . ?
F1 F19 B1 F3 -136.6(6) . . . . ?
F1 F19 B1 F6 104.0(6) . . . . ?
F1 B1 F2 F18 -18.1(8) . . . . ?
F2 F18 B1 F4 -84.0(9) . . . . ?
F2 F18 B1 F5 54.3(9) . . . . ?
F2 F18 B1 F19 178.3(9) . . . . ?
F2 F18 B1 F1 158.7(9) . . . . ?
F2 F18 B1 F3 -65.7(9) . . . . ?
F2 F18 B1 F6 61.9(9) . . . . ?
F2 F18 F1 F19 -47.2(10) . . . . ?
F2 F18 F1 B1 -22.9(8) . . . . ?
F2 B1 F1 F18 16.5(9) . . . . ?
F2 B1 F1 F19 174.0(9) . . . . ?
F3 B1 F1 F18 -80.4(9) . . . . ?
F3 B1 F1 F19 77.2(10) . . . . ?
F3 B1 F2 F18 119.7(7) . . . . ?
F6 B1 F1 F18 108.4(6) . . . . ?
F6 B1 F1 F19 -94.0(6) . . . . ?
F6 B1 F2 F18 -127.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
